N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide

C23H21Cl3N6 — CID 171793170

IUPACN'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide
SMILESCNC#N.N/C=N/CCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl3N4.C2H4N2/c22-13-1-4-20-16(8-13)17-9-15(27-14-2-3-18(23)19(24)10-14)7-12(21(17)28-20)5-6-26-11-25;1-4-2-3/h1-4,7-11,27-28H,5-6H2,(H2,25,26);4H,1H3
InChIKeyBKBMTBOXCKNINM-UHFFFAOYSA-N
MW487.82 g/mol
LogP6.24
Rot. Bonds5

About N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide

N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide (PubChem CID 171793170) has the molecular formula C23H21Cl3N6 and a molecular weight of 487.82 g/mol. Its IUPAC name is N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide.

Molecular Properties

Compound NameN'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide
PubChem CID171793170
Molecular FormulaC23H21Cl3N6
Molecular Weight487.82 g/mol
Exact Mass486.09
IUPAC NameN'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide
SMILESCNC#N.N/C=N/CCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl3N4.C2H4N2/c22-13-1-4-20-16(8-13)17-9-15(27-14-2-3-18(23)19(24)10-14)7-12(21(17)28-20)5-6-26-11-25;1-4-2-3/h1-4,7-11,27-28H,5-6H2,(H2,25,26);4H,1H3
InChIKeyBKBMTBOXCKNINM-UHFFFAOYSA-N
XLogP6.24
TPSA102.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide?
The IUPAC name of N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide (CID 171793170) is N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide.
What is the SMILES notation for N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide?
The canonical SMILES for N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide is CNC#N.N/C=N/CCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide?
The InChIKey is BKBMTBOXCKNINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4.C2H4N2/c22-13-1-4-20-16(8-13)17-9-15(27-14-2-3-18(23)19(24)10-14)7-12(21(17)28-20)5-6-26-11-25;1-4-2-3/h1-4,7-11,27-28H,5-6H2,(H2,25,26);4H,1H3.
What are the key properties of N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide?
N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide has a molecular weight of 487.82 g/mol, XLogP of 6.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;methylcyanamide is sourced from PubChem (CID 171793170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).